ethyl 2,4-dichloropyrimidine-5-carboxylate

• ChemBase ID: 65738
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: n1c(ncc(c1Cl)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)Cl
• InChI: InChI=1S/C7H6Cl2N2O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3
• InChIKey: SRJBDGLSCPDXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dichloropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2,4-dichloropyrimidine-5-carboxylate
• Synonyms: Ethyl 2,4-dichloropyrimidine-5-carboxylate; Ethyl 2,4-dichloro-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 51940-64-8
• MDL Number: MFCD09910281
• PubChem SID: 162031477
• PubChem CID: 104020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1427925
• LogD (pH = 7.4): 2.1427925
• Log P: 2.1427925
• Molar Refractivity: 50.8609 cm^3
• Polarizability: 18.968042 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%